Calculating the CO-factored force constants of tricarbonyl complexes with Cs symmetry

The maximum value of the sum of the interaction constants is used as an additional constraint to solve the CO-factored force fields of tricarbonyl complexes with Cs symmetry. The solution obtained led to the equations by which carbonyl stretching force constants and CO–CO interaction constants can be calculated directly from C–O stretching frequencies of the all-12C16O molecule. The CO-factored force constants and the C–O stretching frequencies of 13C16O-substituted species were calculated for Fe(CO)3− and Fe(C4H6)(CO)3. The results obtained were found to be very close agreement with those obtained from isotopic enrichment studies.

Graphical abstractThe maximum value of the sum of the interaction constants is used as an additional constraint to solve the CO-factored force fields of tricarbonyl complexes with Cs symmetry. The solution obtained led to the equations by which carbonyl stretching force constants and CO–CO interaction constants can be calculated directly from C–O stretching frequencies of the all-12C16O molecule. The CO-factored force constants and the C–O stretching frequencies of 13C16O-substituted species were calculated for Fe(CO)3−and Fe(C4H6)(CO)3. The results obtained were found to be very close agreement with those obtained from isotopic enrichment studies.Figure optionsDownload full-size imageDownload as PowerPoint slide